[2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate

C23H27N3O6 — CID 53244027

IUPAC[2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate
SMILESCNC(=O)C(NC(=O)C(Cc1ccccc1)NC(C)=O)C(OC(C)=O)c1ccc(O)cc1
InChIInChI=1S/C23H27N3O6/c1-14(27)25-19(13-16-7-5-4-6-8-16)22(30)26-20(23(31)24-3)21(32-15(2)28)17-9-11-18(29)12-10-17/h4-12,19-21,29H,13H2,1-3H3,(H,24,31)(H,25,27)(H,26,30)
InChIKeyRQZNMMMSEUQMPI-UHFFFAOYSA-N
MW441.48 g/mol
LogP0.97
Rot. Bonds9

About [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate

[2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate (PubChem CID 53244027) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate.

Molecular Properties

Compound Name[2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate
PubChem CID53244027
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name[2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate
SMILESCNC(=O)C(NC(=O)C(Cc1ccccc1)NC(C)=O)C(OC(C)=O)c1ccc(O)cc1
InChIInChI=1S/C23H27N3O6/c1-14(27)25-19(13-16-7-5-4-6-8-16)22(30)26-20(23(31)24-3)21(32-15(2)28)17-9-11-18(29)12-10-17/h4-12,19-21,29H,13H2,1-3H3,(H,24,31)(H,25,27)(H,26,30)
InChIKeyRQZNMMMSEUQMPI-UHFFFAOYSA-N
XLogP0.97
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-hydroxy-3-phenylpropanoic acid
CID 173435032
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide
CID 102333216
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 15931055
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide
CID 91031779
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 71695731
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308

Frequently Asked Questions

What is the IUPAC name of [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate?
The IUPAC name of [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate (CID 53244027) is [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate.
What is the SMILES notation for [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate?
The canonical SMILES for [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate is CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(C)=O)C(OC(C)=O)c1ccc(O)cc1.
What is the InChIKey of [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate?
The InChIKey is RQZNMMMSEUQMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-14(27)25-19(13-16-7-5-4-6-8-16)22(30)26-20(23(31)24-3)21(32-15(2)28)17-9-11-18(29)12-10-17/h4-12,19-21,29H,13H2,1-3H3,(H,24,31)(H,25,27)(H,26,30).
What are the key properties of [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate?
[2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate has a molecular weight of 441.48 g/mol, XLogP of 0.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-acetamido-3-phenylpropanoyl)amino]-1-(4-hydroxyphenyl)-3-(methylamino)-3-oxopropyl] acetate is sourced from PubChem (CID 53244027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).